5547-0182 Screening compound: 2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-fluorobenzoate

5547-0182 Screening compound: 2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-fluorobenzoate
5547-0182 Screening compound: 2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5547-0182
2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-fluorobenzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5547-0182

Molecular Formula

C32H33FO6 (C32 H33 FO6)

Compound Name

2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl 4-fluorobenzoate

IUPAC name

2-ethoxy-4-(3366-tetramethyl-18-dioxo-23456789-octahydro-1H-xanthen-9-yl)phenyl 4-fluorobenzoate

SMILES

CCOc(cc(C1C(C(CC(C)(C)C2)=O)=C2OC(CC(C)(C)C2)=C1C2=O)cc1)c1OC(c(cc1)ccc1F)=O

InChI

InChI=1S/C32H33FO6/c1-6-37-24-13-19(9-12-23(24)39-30(36)18-7-10-20(33)11-8-18)27-28-21(34)14-31(2,3)16-25(28)38-26-17-32(4,5)15-22(35)29(26)27/h7-13,27H,6,14-17H2,1-5H3

InChI Key

JVQWTXXZDKRAIN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04488701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.375

Distribution Coefficient, logD

5.375

Water Solubility, LogSw

-5.56

Polar Surface Area

61.072

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.60

5547-0182 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5547-0182 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5547-0182?
Check Price and Availability of 5547-0182, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5547-0182 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5547-0182
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5547-0182
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5547-0182 available by request